N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride

C25H48ClN3 — CID 90674841

IUPACN'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCCC1CC=CCC1)CCCC1CC=CCC1
InChIInChI=1S/C25H47N3.ClH/c26-19-9-20-27-21-10-22-28-25(17-7-15-23-11-3-1-4-12-23)18-8-16-24-13-5-2-6-14-24;/h1-3,5,23-25,27-28H,4,6-22,26H2;1H
InChIKeyGAOIZJITVNZOSH-UHFFFAOYSA-N
MW426.13 g/mol
LogP5.75
Rot. Bonds16

About N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride

N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride (PubChem CID 90674841) has the molecular formula C25H48ClN3 and a molecular weight of 426.13 g/mol. Its IUPAC name is N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride
PubChem CID90674841
Molecular FormulaC25H48ClN3
Molecular Weight426.13 g/mol
Exact Mass425.35
IUPAC NameN'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride
SMILESCl.NCCCNCCCNC(CCCC1CC=CCC1)CCCC1CC=CCC1
InChIInChI=1S/C25H47N3.ClH/c26-19-9-20-27-21-10-22-28-25(17-7-15-23-11-3-1-4-12-23)18-8-16-24-13-5-2-6-14-24;/h1-3,5,23-25,27-28H,4,6-22,26H2;1H
InChIKeyGAOIZJITVNZOSH-UHFFFAOYSA-N
XLogP5.75
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.13
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride (CID 90674841) is N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride is Cl.NCCCNCCCNC(CCCC1CC=CCC1)CCCC1CC=CCC1.
What is the InChIKey of N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride?
The InChIKey is GAOIZJITVNZOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N3.ClH/c26-19-9-20-27-21-10-22-28-25(17-7-15-23-11-3-1-4-12-23)18-8-16-24-13-5-2-6-14-24;/h1-3,5,23-25,27-28H,4,6-22,26H2;1H.
What are the key properties of N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride?
N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride has a molecular weight of 426.13 g/mol, XLogP of 5.75, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 90674841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).